[4-[benzenesulfonyl(fluoro)amino]phenyl] 4-fluorobenzenesulfonate

C18H13F2NO5S2 — CID 123379296

IUPAC[4-[benzenesulfonyl(fluoro)amino]phenyl] 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(N(F)S(=O)(=O)c2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H13F2NO5S2/c19-14-6-12-18(13-7-14)28(24,25)26-16-10-8-15(9-11-16)21(20)27(22,23)17-4-2-1-3-5-17/h1-13H
InChIKeySDRHPXDDRNMSJS-UHFFFAOYSA-N
MW425.43 g/mol
LogP3.67
Rot. Bonds6

About [4-[benzenesulfonyl(fluoro)amino]phenyl] 4-fluorobenzenesulfonate

[4-[benzenesulfonyl(fluoro)amino]phenyl] 4-fluorobenzenesulfonate (PubChem CID 123379296) has the molecular formula C18H13F2NO5S2 and a molecular weight of 425.43 g/mol. Its IUPAC name is [4-[benzenesulfonyl(fluoro)amino]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[benzenesulfonyl(fluoro)amino]phenyl] 4-fluorobenzenesulfonate
PubChem CID123379296
Molecular FormulaC18H13F2NO5S2
Molecular Weight425.43 g/mol
Exact Mass425.02
IUPAC Name[4-[benzenesulfonyl(fluoro)amino]phenyl] 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(N(F)S(=O)(=O)c2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H13F2NO5S2/c19-14-6-12-18(13-7-14)28(24,25)26-16-10-8-15(9-11-16)21(20)27(22,23)17-4-2-1-3-5-17/h1-13H
InChIKeySDRHPXDDRNMSJS-UHFFFAOYSA-N
XLogP3.67
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[benzenesulfonyl(fluoro)amino]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[benzenesulfonyl(fluoro)amino]phenyl] 4-fluorobenzenesulfonate (CID 123379296) is [4-[benzenesulfonyl(fluoro)amino]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[benzenesulfonyl(fluoro)amino]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[benzenesulfonyl(fluoro)amino]phenyl] 4-fluorobenzenesulfonate is O=S(=O)(Oc1ccc(N(F)S(=O)(=O)c2ccccc2)cc1)c1ccc(F)cc1.
What is the InChIKey of [4-[benzenesulfonyl(fluoro)amino]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is SDRHPXDDRNMSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO5S2/c19-14-6-12-18(13-7-14)28(24,25)26-16-10-8-15(9-11-16)21(20)27(22,23)17-4-2-1-3-5-17/h1-13H.
What are the key properties of [4-[benzenesulfonyl(fluoro)amino]phenyl] 4-fluorobenzenesulfonate?
[4-[benzenesulfonyl(fluoro)amino]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 425.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzenesulfonyl(fluoro)amino]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 123379296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).